5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile

C15H14N2OS3 — CID 2821088

IUPAC5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile
SMILESCSc1sc(C(=O)C=CN(C)C)c(-c2cccs2)c1C#N
InChIInChI=1S/C15H14N2OS3/c1-17(2)7-6-11(18)14-13(12-5-4-8-20-12)10(9-16)15(19-3)21-14/h4-8H,1-3H3
InChIKeyWETKEKWLVZBMSK-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.33
Rot. Bonds5

About 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile

5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile (PubChem CID 2821088) has the molecular formula C15H14N2OS3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile
PubChem CID2821088
Molecular FormulaC15H14N2OS3
Molecular Weight334.49 g/mol
Exact Mass334.03
IUPAC Name5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile
SMILESCSc1sc(C(=O)C=CN(C)C)c(-c2cccs2)c1C#N
InChIInChI=1S/C15H14N2OS3/c1-17(2)7-6-11(18)14-13(12-5-4-8-20-12)10(9-16)15(19-3)21-14/h4-8H,1-3H3
InChIKeyWETKEKWLVZBMSK-UHFFFAOYSA-N
XLogP4.33
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile?
The IUPAC name of 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile (CID 2821088) is 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile.
What is the SMILES notation for 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile?
The canonical SMILES for 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile is CSc1sc(C(=O)C=CN(C)C)c(-c2cccs2)c1C#N.
What is the InChIKey of 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile?
The InChIKey is WETKEKWLVZBMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS3/c1-17(2)7-6-11(18)14-13(12-5-4-8-20-12)10(9-16)15(19-3)21-14/h4-8H,1-3H3.
What are the key properties of 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile?
5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile has a molecular weight of 334.49 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)prop-2-enoyl]-2-methylsulfanyl-4-thiophen-2-ylthiophene-3-carbonitrile is sourced from PubChem (CID 2821088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).